Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cr bcc EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 [2.8846026957035074] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.42301348 0. 0. ] [ 0. 14.42301348 0. ] [ 0. 0. 14.42301348]] Unrelaxed Cell Vector: [14.423013478517536, 0.0, 14.423013478517536, 0.0, 0.0, 14.423013478517536] Unrelaxed Cell Energy: -1023.4342619075353 Energy of Unrelaxed Cell With Vacancy: -1023.4342619075353 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:29 -1016.704410* 0.7366 FIRE: 1 16:55:29 -1016.745850* 0.6390 FIRE: 2 16:55:29 -1016.807873* 0.4770 FIRE: 3 16:55:29 -1016.867277* 0.3022 FIRE: 4 16:55:29 -1016.915914* 0.2171 FIRE: 5 16:55:29 -1016.957619* 0.2144 FIRE: 6 16:55:29 -1016.992464* 0.1610 FIRE: 7 16:55:29 -1017.012852* 0.0685 FIRE: 8 16:55:29 -1017.012587* 0.0764 FIRE: 9 16:55:29 -1017.013481* 0.0761 FIRE: 10 16:55:29 -1017.015103* 0.0754 FIRE: 11 16:55:29 -1017.017167* 0.0739 FIRE: 12 16:55:30 -1017.019334* 0.0713 FIRE: 13 16:55:30 -1017.021304* 0.0670 FIRE: 14 16:55:30 -1017.022888* 0.0604 FIRE: 15 16:55:30 -1017.024040* 0.0508 FIRE: 16 16:55:30 -1017.024888* 0.0369 FIRE: 17 16:55:30 -1017.025416* 0.0221 FIRE: 18 16:55:30 -1017.025554* 0.0182 FIRE: 19 16:55:30 -1017.025586* 0.0178 FIRE: 20 16:55:30 -1017.025648* 0.0169 FIRE: 21 16:55:30 -1017.025733* 0.0155 FIRE: 22 16:55:30 -1017.025835* 0.0139 FIRE: 23 16:55:30 -1017.025944* 0.0119 FIRE: 24 16:55:30 -1017.026053* 0.0116 FIRE: 25 16:55:30 -1017.026153* 0.0115 FIRE: 26 16:55:30 -1017.026245* 0.0111 FIRE: 27 16:55:30 -1017.026320* 0.0103 FIRE: 28 16:55:30 -1017.026366* 0.0087 FIRE: 29 16:55:30 -1017.026382* 0.0063 FIRE: 30 16:55:30 -1017.026383* 0.0062 FIRE: 31 16:55:30 -1017.026385* 0.0060 FIRE: 32 16:55:30 -1017.026389* 0.0058 FIRE: 33 16:55:30 -1017.026393* 0.0055 FIRE: 34 16:55:30 -1017.026398* 0.0052 FIRE: 35 16:55:30 -1017.026403* 0.0048 FIRE: 36 16:55:30 -1017.026408* 0.0043 FIRE: 37 16:55:30 -1017.026413* 0.0038 FIRE: 38 16:55:30 -1017.026418* 0.0031 FIRE: 39 16:55:30 -1017.026422* 0.0024 FIRE: 40 16:55:30 -1017.026425* 0.0028 FIRE: 41 16:55:30 -1017.026426* 0.0031 FIRE: 42 16:55:30 -1017.026426* 0.0032 FIRE: 43 16:55:30 -1017.026426* 0.0032 FIRE: 44 16:55:30 -1017.026427* 0.0031 FIRE: 45 16:55:30 -1017.026427* 0.0031 FIRE: 46 16:55:30 -1017.026428* 0.0030 FIRE: 47 16:55:30 -1017.026428* 0.0028 FIRE: 48 16:55:30 -1017.026429* 0.0027 FIRE: 49 16:55:30 -1017.026430* 0.0025 FIRE: 50 16:55:30 -1017.026430* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.302101 Iterations: 285 Function evaluations: 540 Current VFE: 2.3021006694202697 Energy of Supercell: -1023.4342619075353 Unrelaxed Cell Volume: 3000.3231164969475 Current Relaxed Cell Volume: 2993.670404131874 Current Relaxation Volume: 6.652712365073512 Current Cell: [[1.44123456e+01 0.00000000e+00 0.00000000e+00] [2.62252362e-05 1.44123453e+01 0.00000000e+00] [4.01122198e-05 4.36053829e-05 1.44123453e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:32 -1017.038424* 0.0145 FIRE: 1 16:55:32 -1017.038450* 0.0134 FIRE: 2 16:55:32 -1017.038492* 0.0112 FIRE: 3 16:55:32 -1017.038538* 0.0083 FIRE: 4 16:55:32 -1017.038580* 0.0058 FIRE: 5 16:55:32 -1017.038613* 0.0061 FIRE: 6 16:55:32 -1017.038637* 0.0049 FIRE: 7 16:55:32 -1017.038648* 0.0022 FIRE: 8 16:55:32 -1017.038643* 0.0020 FIRE: 9 16:55:32 -1017.038644* 0.0019 FIRE: 10 16:55:32 -1017.038645* 0.0019 FIRE: 11 16:55:32 -1017.038646* 0.0018 FIRE: 12 16:55:32 -1017.038648* 0.0018 FIRE: 13 16:55:32 -1017.038649* 0.0018 FIRE: 14 16:55:32 -1017.038650* 0.0017 FIRE: 15 16:55:32 -1017.038651* 0.0015 FIRE: 16 16:55:32 -1017.038652* 0.0013 FIRE: 17 16:55:32 -1017.038653* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.301865 Iterations: 161 Function evaluations: 353 Current VFE: 2.3018654861391497 Energy of Supercell: -1023.4342619075353 Unrelaxed Cell Volume: 3000.3231164969475 Current Relaxed Cell Volume: 2993.5150177367104 Current Relaxation Volume: 6.808098760237044 Current Cell: [[1.44120961e+01 0.00000000e+00 0.00000000e+00] [2.67975568e-05 1.44120962e+01 0.00000000e+00] [4.05254857e-05 4.28382974e-05 1.44120958e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:35 -1017.038659* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.301865 Iterations: 280 Function evaluations: 516 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:38 -1017.038659* 0.0006 FIRE: 1 16:55:38 -1017.038660* 0.0005 FIRE: 2 16:55:38 -1017.038660* 0.0004 FIRE: 3 16:55:38 -1017.038660* 0.0004 FIRE: 4 16:55:38 -1017.038660* 0.0004 FIRE: 5 16:55:38 -1017.038660* 0.0004 FIRE: 6 16:55:38 -1017.038660* 0.0003 FIRE: 7 16:55:38 -1017.038660* 0.0003 FIRE: 8 16:55:38 -1017.038660* 0.0002 FIRE: 9 16:55:38 -1017.038660* 0.0002 FIRE: 10 16:55:38 -1017.038660* 0.0002 FIRE: 11 16:55:38 -1017.038660* 0.0002 FIRE: 12 16:55:38 -1017.038660* 0.0002 FIRE: 13 16:55:38 -1017.038660* 0.0002 FIRE: 14 16:55:38 -1017.038660* 0.0001 FIRE: 15 16:55:38 -1017.038660* 0.0001 FIRE: 16 16:55:38 -1017.038660* 0.0000 FIRE: 17 16:55:38 -1017.038660* 0.0000 FIRE: 18 16:55:38 -1017.038660* 0.0000 FIRE: 19 16:55:38 -1017.038660* 0.0000 FIRE: 20 16:55:38 -1017.038660* 0.0000 Optimization terminated successfully. Current function value: 2.301865 Iterations: 440 Function evaluations: 811 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.3018648202970553 Vacancy Formation Energy (unrelaxed): 2.6361151176924977 Unrelaxed Cell Volume: 3000.3231164969475 Relaxed Cell Volume: 2993.5150177367104 Relaxation Volume: 6.808098760237044 Relaxed Cell Vector: [14.41210519840925, 5.187339430178422e-07, 14.41210554615801, -5.908899813176146e-07, 5.416278676902736e-07, 14.412104604825247] Unrelaxed Cell Vector: [14.423013478517536, 0.0, 14.423013478517536, 0.0, 0.0, 14.423013478517536] Relaxed Cell: [[ 1.44121052e+01 0.00000000e+00 0.00000000e+00] [ 5.18733943e-07 1.44121055e+01 0.00000000e+00] [-5.90889981e-07 5.41627868e-07 1.44121046e+01]] Unrelaxed Cell: [[14.42301348 0. 0. ] [ 0. 14.42301348 0. ] [ 0. 0. 14.42301348]] Supercell Size: 6 Unrelaxed Cell: [[17.30761617 0. 0. ] [ 0. 17.30761617 0. ] [ 0. 0. 17.30761617]] Unrelaxed Cell Vector: [17.307616174221046, 0.0, 17.307616174221046, 0.0, 0.0, 17.307616174221046] Unrelaxed Cell Energy: -1768.4944045764814 Energy of Unrelaxed Cell With Vacancy: -1768.4944045764814 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:42 -1761.764552* 0.7366 FIRE: 1 16:55:42 -1761.805993* 0.6390 FIRE: 2 16:55:42 -1761.868016* 0.4770 FIRE: 3 16:55:42 -1761.927421* 0.3022 FIRE: 4 16:55:42 -1761.976056* 0.2171 FIRE: 5 16:55:42 -1762.017745* 0.2144 FIRE: 6 16:55:42 -1762.052568* 0.1610 FIRE: 7 16:55:42 -1762.073053* 0.0687 FIRE: 8 16:55:42 -1762.073507* 0.0768 FIRE: 9 16:55:42 -1762.074480* 0.0764 FIRE: 10 16:55:42 -1762.076254* 0.0755 FIRE: 11 16:55:42 -1762.078524* 0.0738 FIRE: 12 16:55:42 -1762.080933* 0.0710 FIRE: 13 16:55:42 -1762.083155* 0.0664 FIRE: 14 16:55:42 -1762.084976* 0.0593 FIRE: 15 16:55:42 -1762.086331* 0.0493 FIRE: 16 16:55:42 -1762.087355* 0.0348 FIRE: 17 16:55:42 -1762.088036* 0.0240 FIRE: 18 16:55:42 -1762.088333* 0.0192 FIRE: 19 16:55:42 -1762.088374* 0.0187 FIRE: 20 16:55:42 -1762.088452* 0.0178 FIRE: 21 16:55:42 -1762.088561* 0.0164 FIRE: 22 16:55:42 -1762.088692* 0.0146 FIRE: 23 16:55:42 -1762.088834* 0.0125 FIRE: 24 16:55:42 -1762.088976* 0.0122 FIRE: 25 16:55:42 -1762.089108* 0.0119 FIRE: 26 16:55:42 -1762.089234* 0.0112 FIRE: 27 16:55:42 -1762.089338* 0.0100 FIRE: 28 16:55:42 -1762.089410* 0.0082 FIRE: 29 16:55:42 -1762.089444* 0.0054 FIRE: 30 16:55:42 -1762.089445* 0.0055 FIRE: 31 16:55:42 -1762.089448* 0.0054 FIRE: 32 16:55:42 -1762.089453* 0.0053 FIRE: 33 16:55:42 -1762.089461* 0.0051 FIRE: 34 16:55:42 -1762.089470* 0.0048 FIRE: 35 16:55:42 -1762.089480* 0.0045 FIRE: 36 16:55:42 -1762.089491* 0.0041 FIRE: 37 16:55:42 -1762.089502* 0.0036 FIRE: 38 16:55:42 -1762.089513* 0.0031 FIRE: 39 16:55:42 -1762.089523* 0.0025 FIRE: 40 16:55:42 -1762.089531* 0.0023 FIRE: 41 16:55:42 -1762.089537* 0.0023 FIRE: 42 16:55:42 -1762.089540* 0.0024 FIRE: 43 16:55:42 -1762.089541* 0.0027 FIRE: 44 16:55:42 -1762.089541* 0.0026 FIRE: 45 16:55:42 -1762.089542* 0.0026 FIRE: 46 16:55:42 -1762.089543* 0.0025 FIRE: 47 16:55:42 -1762.089544* 0.0023 FIRE: 48 16:55:42 -1762.089545* 0.0022 FIRE: 49 16:55:42 -1762.089546* 0.0020 FIRE: 50 16:55:42 -1762.089548* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304157 Iterations: 334 Function evaluations: 616 Current VFE: 2.3041566321619484 Energy of Supercell: -1768.4944045764814 Unrelaxed Cell Volume: 5184.558345306729 Current Relaxed Cell Volume: 5177.913018427236 Current Relaxation Volume: 6.645326879493041 Current Cell: [[1.73002184e+01 0.00000000e+00 0.00000000e+00] [2.36213209e-05 1.73002182e+01 0.00000000e+00] [2.14214761e-05 2.12116958e-05 1.73002184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:47 -1762.096511* 0.0090 FIRE: 1 16:55:47 -1762.096523* 0.0084 FIRE: 2 16:55:47 -1762.096544* 0.0073 FIRE: 3 16:55:47 -1762.096568* 0.0058 FIRE: 4 16:55:47 -1762.096591* 0.0040 FIRE: 5 16:55:47 -1762.096610* 0.0035 FIRE: 6 16:55:47 -1762.096624* 0.0030 FIRE: 7 16:55:47 -1762.096633* 0.0017 FIRE: 8 16:55:47 -1762.096636* 0.0013 FIRE: 9 16:55:47 -1762.096636* 0.0013 FIRE: 10 16:55:47 -1762.096637* 0.0013 FIRE: 11 16:55:47 -1762.096637* 0.0012 FIRE: 12 16:55:47 -1762.096638* 0.0011 FIRE: 13 16:55:47 -1762.096638* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304027 Iterations: 151 Function evaluations: 338 Current VFE: 2.3040274032116486 Energy of Supercell: -1768.4944045764814 Unrelaxed Cell Volume: 5184.558345306729 Current Relaxed Cell Volume: 5177.800085806821 Current Relaxation Volume: 6.75825949990849 Current Cell: [[1.73000925e+01 0.00000000e+00 0.00000000e+00] [2.36702116e-05 1.73000929e+01 0.00000000e+00] [2.14082805e-05 2.16830715e-05 1.73000922e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:49 -1762.096640* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304027 Iterations: 231 Function evaluations: 455 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:52 -1762.096640* 0.0008 FIRE: 1 16:55:52 -1762.096640* 0.0007 FIRE: 2 16:55:52 -1762.096641* 0.0006 FIRE: 3 16:55:52 -1762.096641* 0.0005 FIRE: 4 16:55:52 -1762.096641* 0.0003 FIRE: 5 16:55:52 -1762.096641* 0.0003 FIRE: 6 16:55:52 -1762.096641* 0.0002 FIRE: 7 16:55:52 -1762.096641* 0.0002 FIRE: 8 16:55:52 -1762.096641* 0.0002 FIRE: 9 16:55:52 -1762.096641* 0.0002 FIRE: 10 16:55:52 -1762.096641* 0.0001 FIRE: 11 16:55:52 -1762.096641* 0.0001 FIRE: 12 16:55:52 -1762.096641* 0.0001 FIRE: 13 16:55:52 -1762.096641* 0.0001 FIRE: 14 16:55:52 -1762.096641* 0.0000 FIRE: 15 16:55:52 -1762.096641* 0.0000 FIRE: 16 16:55:52 -1762.096641* 0.0000 FIRE: 17 16:55:52 -1762.096641* 0.0000 FIRE: 18 16:55:52 -1762.096641* 0.0000 FIRE: 19 16:55:52 -1762.096641* 0.0000 FIRE: 20 16:55:52 -1762.096641* 0.0000 Optimization terminated successfully. Current function value: 2.304026 Iterations: 260 Function evaluations: 558 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.3040262242541303 Vacancy Formation Energy (unrelaxed): 2.636115117696363 Unrelaxed Cell Volume: 5184.558345306729 Relaxed Cell Volume: 5177.800085806821 Relaxation Volume: 6.75825949990849 Relaxed Cell Vector: [17.30009899416958, 1.1139725437741612e-05, 17.300100744079444, 1.9007160027773506e-05, 2.875996779277709e-05, 17.300099657520988] Unrelaxed Cell Vector: [17.307616174221046, 0.0, 17.307616174221046, 0.0, 0.0, 17.307616174221046] Relaxed Cell: [[1.73000990e+01 0.00000000e+00 0.00000000e+00] [1.11397254e-05 1.73001007e+01 0.00000000e+00] [1.90071600e-05 2.87599678e-05 1.73000997e+01]] Unrelaxed Cell: [[17.30761617 0. 0. ] [ 0. 17.30761617 0. ] [ 0. 0. 17.30761617]] Supercell Size: 7 Unrelaxed Cell: [[20.19221887 0. 0. ] [ 0. 20.19221887 0. ] [ 0. 0. 20.19221887]] Unrelaxed Cell Vector: [20.192218869924552, 0.0, 20.192218869924552, 0.0, 0.0, 20.192218869924552] Unrelaxed Cell Energy: -2808.3036146742406 Energy of Unrelaxed Cell With Vacancy: -2808.3036146742406 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:56 -2801.573763* 0.7366 FIRE: 1 16:55:56 -2801.615203* 0.6390 FIRE: 2 16:55:56 -2801.677226* 0.4770 FIRE: 3 16:55:56 -2801.736631* 0.3022 FIRE: 4 16:55:56 -2801.785267* 0.2171 FIRE: 5 16:55:56 -2801.826955* 0.2143 FIRE: 6 16:55:56 -2801.861775* 0.1610 FIRE: 7 16:55:56 -2801.882256* 0.0687 FIRE: 8 16:55:56 -2801.882738* 0.0768 FIRE: 9 16:55:56 -2801.883725* 0.0764 FIRE: 10 16:55:56 -2801.885528* 0.0755 FIRE: 11 16:55:56 -2801.887849* 0.0739 FIRE: 12 16:55:56 -2801.890333* 0.0710 FIRE: 13 16:55:56 -2801.892660* 0.0664 FIRE: 14 16:55:56 -2801.894617* 0.0593 FIRE: 15 16:55:56 -2801.896134* 0.0494 FIRE: 16 16:55:56 -2801.897351* 0.0350 FIRE: 17 16:55:56 -2801.898231* 0.0251 FIRE: 18 16:55:56 -2801.898696* 0.0206 FIRE: 19 16:55:56 -2801.898645* 0.0300 FIRE: 20 16:55:56 -2801.898695* 0.0295 FIRE: 21 16:55:56 -2801.898789* 0.0286 FIRE: 22 16:55:56 -2801.898922* 0.0272 FIRE: 23 16:55:56 -2801.899085* 0.0254 FIRE: 24 16:55:56 -2801.899265* 0.0232 FIRE: 25 16:55:56 -2801.899452* 0.0207 FIRE: 26 16:55:56 -2801.899631* 0.0178 FIRE: 27 16:55:56 -2801.899809* 0.0144 FIRE: 28 16:55:56 -2801.899967* 0.0103 FIRE: 29 16:55:56 -2801.900082* 0.0056 FIRE: 30 16:55:56 -2801.900136* 0.0036 FIRE: 31 16:55:56 -2801.900128* 0.0057 FIRE: 32 16:55:56 -2801.900130* 0.0057 FIRE: 33 16:55:56 -2801.900135* 0.0055 FIRE: 34 16:55:56 -2801.900143* 0.0054 FIRE: 35 16:55:56 -2801.900152* 0.0051 FIRE: 36 16:55:56 -2801.900162* 0.0048 FIRE: 37 16:55:56 -2801.900174* 0.0045 FIRE: 38 16:55:56 -2801.900186* 0.0041 FIRE: 39 16:55:56 -2801.900200* 0.0036 FIRE: 40 16:55:56 -2801.900214* 0.0030 FIRE: 41 16:55:56 -2801.900228* 0.0024 FIRE: 42 16:55:56 -2801.900241* 0.0016 FIRE: 43 16:55:56 -2801.900252* 0.0015 FIRE: 44 16:55:56 -2801.900260* 0.0018 FIRE: 45 16:55:56 -2801.900265* 0.0027 FIRE: 46 16:55:56 -2801.900269* 0.0033 FIRE: 47 16:55:56 -2801.900274* 0.0036 FIRE: 48 16:55:56 -2801.900280* 0.0035 FIRE: 49 16:55:56 -2801.900286* 0.0028 FIRE: 50 16:55:56 -2801.900290* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.305166 Iterations: 346 Function evaluations: 648 Current VFE: 2.3051662492612195 Energy of Supercell: -2808.3036146742406 Unrelaxed Cell Volume: 8232.886631667632 Current Relaxed Cell Volume: 8226.222501296666 Current Relaxation Volume: 6.664130370965722 Current Cell: [[2.01867690e+01 0.00000000e+00 0.00000000e+00] [3.27872763e-05 2.01867696e+01 0.00000000e+00] [3.16322332e-05 3.44405349e-05 2.01867689e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:07 -2801.904711* 0.0077 FIRE: 1 16:56:07 -2801.904717* 0.0069 FIRE: 2 16:56:07 -2801.904727* 0.0056 FIRE: 3 16:56:07 -2801.904736* 0.0038 FIRE: 4 16:56:07 -2801.904744* 0.0025 FIRE: 5 16:56:07 -2801.904749* 0.0028 FIRE: 6 16:56:07 -2801.904752* 0.0024 FIRE: 7 16:56:07 -2801.904752* 0.0013 FIRE: 8 16:56:07 -2801.904753* 0.0013 FIRE: 9 16:56:07 -2801.904753* 0.0012 FIRE: 10 16:56:07 -2801.904753* 0.0011 FIRE: 11 16:56:07 -2801.904754* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.305123 Iterations: 172 Function evaluations: 370 Current VFE: 2.305123296288002 Energy of Supercell: -2808.3036146742406 Unrelaxed Cell Volume: 8232.886631667632 Current Relaxed Cell Volume: 8226.16168500166 Current Relaxation Volume: 6.724946665972311 Current Cell: [[2.01867194e+01 0.00000000e+00 0.00000000e+00] [3.38112102e-05 2.01867195e+01 0.00000000e+00] [3.18958274e-05 3.39996370e-05 2.01867194e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:13 -2801.904754* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.305123 Iterations: 214 Function evaluations: 426 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:18 -2801.904754* 0.0009 FIRE: 1 16:56:18 -2801.904755* 0.0007 FIRE: 2 16:56:18 -2801.904755* 0.0005 FIRE: 3 16:56:18 -2801.904756* 0.0003 FIRE: 4 16:56:18 -2801.904756* 0.0002 FIRE: 5 16:56:18 -2801.904756* 0.0004 FIRE: 6 16:56:18 -2801.904756* 0.0004 FIRE: 7 16:56:18 -2801.904756* 0.0003 FIRE: 8 16:56:18 -2801.904756* 0.0003 FIRE: 9 16:56:18 -2801.904756* 0.0003 FIRE: 10 16:56:18 -2801.904756* 0.0002 FIRE: 11 16:56:18 -2801.904756* 0.0001 FIRE: 12 16:56:18 -2801.904756* 0.0001 FIRE: 13 16:56:18 -2801.904756* 0.0001 FIRE: 14 16:56:18 -2801.904756* 0.0001 FIRE: 15 16:56:18 -2801.904756* 0.0001 FIRE: 16 16:56:18 -2801.904756* 0.0002 FIRE: 17 16:56:18 -2801.904756* 0.0002 FIRE: 18 16:56:18 -2801.904756* 0.0001 FIRE: 19 16:56:18 -2801.904756* 0.0001 FIRE: 20 16:56:18 -2801.904756* 0.0000 Optimization terminated successfully. Current function value: 2.305121 Iterations: 299 Function evaluations: 602 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.305121302790212 Vacancy Formation Energy (unrelaxed): 2.6361151176984094 Unrelaxed Cell Volume: 8232.886631667632 Relaxed Cell Volume: 8226.16168500166 Relaxation Volume: 6.724946665972311 Relaxed Cell Vector: [20.186719543180992, 2.2210959052596232e-07, 20.186720330075033, -7.108000640451977e-07, 1.1951594722944161e-06, 20.186718762227944] Unrelaxed Cell Vector: [20.192218869924552, 0.0, 20.192218869924552, 0.0, 0.0, 20.192218869924552] Relaxed Cell: [[ 2.01867195e+01 0.00000000e+00 0.00000000e+00] [ 2.22109591e-07 2.01867203e+01 0.00000000e+00] [-7.10800064e-07 1.19515947e-06 2.01867188e+01]] Unrelaxed Cell: [[20.19221887 0. 0. ] [ 0. 20.19221887 0. ] [ 0. 0. 20.19221887]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.6361151176924977, 2.636115117696363, 2.6361151176984094] Formation Energy By Size: [2.3018648202970553, 2.3040262242541303, 2.305121302790212] Relaxation Volume By Size: [6.808098760237044, 6.75825949990849, 6.724946665972311] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.63611512 2.63611512] Fitting Results: (array([ 2.63611512e+00, -1.14674032e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.30186482 2.30402622] Fitting Results: (array([ 2.30699519, -0.64129568]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.80809876 6.7582595 ] Fitting Results: (array([ 6.68979898, 14.78747284]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.63611512 2.63611512] Fitting Results: (array([ 2.63611512e+00, -1.19402585e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.30402622 2.3051213 ] Fitting Results: (array([ 2.3069838 , -0.63883605]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.7582595 6.72494667] Fitting Results: (array([ 6.66828862, 19.43371056]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.63611512 2.63611512 2.63611512] Fitting Results: (array([ 2.63611512e+00, -1.16056878e-09]), array([1.82110708e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.30186482 2.30402622 2.3051213 ] Fitting Results: (array([ 2.30699008, -0.64058174]), array([5.02939228e-12]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.80809876 6.7582595 6.72494667] Fitting Results: (array([ 6.68015594, 16.13610835]), array([1.7946493e-05]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.63611512 2.63611512 2.63611512] Fitting Results: (array([ 2.63611512e+00, -1.44480771e-09, 1.21171448e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.30186482 2.30402622 2.3051213 ] Fitting Results: (array([ 2.30697186, -0.62564439, -0.06367813]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.80809876 6.7582595 6.72494667] Fitting Results: (array([ 6.64573743, 44.35276847, -120.28801352]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.63611512 2.63611512 2.63611512] Fitting Results: (array([ 2.63611512e+00, -1.30829582e-09, 2.84056941e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.30186482 2.30402622 2.3051213 ] Fitting Results: (array([ 2.30697514, -0.63281837, -0.14927787]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.80809876 6.7582595 6.72494667] Fitting Results: (array([ 6.65192541, 30.80110689, -281.98594454]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.63611512 2.63611512 2.63611512] Fitting Results: (array([ 2.63611512e+00, -1.26323997e-09, 9.20506818e-09]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.30186482 2.30402622 2.3051213 ] Fitting Results: (array([ 2.30697727, -0.63518615, -0.4837456 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.80809876 6.7582595 6.72494667] Fitting Results: (array([ 6.6559547 , 26.32837289, -913.79560499]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.6361151177016726, 2.6361151177018907], [2.6361151177017716], [2.6361151177021167], [2.6361151177020545], [2.636115117702015]] Formation Energy Fits By Size: [[2.306995185733629, 2.3069837985681154], [2.3069900808949804], [2.306971860410721], [2.3069751362032793], [2.306977269230092]] Relaxation Volume Fits By Size: [[6.6897989774791595, 6.6682886177029035], [6.680155935423079], [6.645737434066509], [6.651925407394179], [6.655954695812855]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.6361151177018907 "source-unit" "eV" "source-std-uncert-value" 1.993497789953848e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-c" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.093737047630507 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.3069837985681154 "source-unit" "eV" "source-std-uncert-value" 1.2103455515149088e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-c" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.093737047630507 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.6682886177029035 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022551560241517842 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-b" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-c" { "source-value" 2.8846026957035074 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } ]